1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine

C9H13N5S2 — CID 12923385

IUPAC1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1nccs1
InChIInChI=1S/C9H13N5S2/c1-11-9(14-7-10)13-2-4-15-6-8-12-3-5-16-8/h3,5H,2,4,6H2,1H3,(H2,11,13,14)
InChIKeyJKMZUDNOTYEUAX-UHFFFAOYSA-N
MW255.37 g/mol
LogP1.02
Rot. Bonds5

About 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine

1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (PubChem CID 12923385) has the molecular formula C9H13N5S2 and a molecular weight of 255.37 g/mol. Its IUPAC name is 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.

Molecular Properties

Compound Name1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
PubChem CID12923385
Molecular FormulaC9H13N5S2
Molecular Weight255.37 g/mol
Exact Mass255.06
IUPAC Name1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine
SMILESC/N=C(\NC#N)NCCSCc1nccs1
InChIInChI=1S/C9H13N5S2/c1-11-9(14-7-10)13-2-4-15-6-8-12-3-5-16-8/h3,5H,2,4,6H2,1H3,(H2,11,13,14)
InChIKeyJKMZUDNOTYEUAX-UHFFFAOYSA-N
XLogP1.02
TPSA73.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.37
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The IUPAC name of 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine (CID 12923385) is 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine.
What is the SMILES notation for 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The canonical SMILES for 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is C/N=C(\NC#N)NCCSCc1nccs1.
What is the InChIKey of 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
The InChIKey is JKMZUDNOTYEUAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N5S2/c1-11-9(14-7-10)13-2-4-15-6-8-12-3-5-16-8/h3,5H,2,4,6H2,1H3,(H2,11,13,14).
What are the key properties of 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine?
1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine has a molecular weight of 255.37 g/mol, XLogP of 1.02, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-2-methyl-3-[2-(1,3-thiazol-2-ylmethylsulfanyl)ethyl]guanidine is sourced from PubChem (CID 12923385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).